XAFS Calculations of Nd-Substituted LiFeO2 Material

Authors

  • Selen Gunaydin School of Graduate Programs, Tarsus University, Tarsus, Turkey
  • Osman Murat Ozkendir School of Graduate Programs, Tarsus University, Tarsus, Turkey AND Department of Natural and Mathematical Sciences, Faculty of Engineering, Tarsus University, Tarsus, Turkey https://orcid.org/0000-0003-3749-5441

DOI:

https://doi.org/10.22034/labinsilico20012056

Keywords:

Crystal structure, Electronic structure, Li-ion batteries, Absorption spectroscopy

Abstract

LiFeO2 (LFO) is a well-known battery cathode material with its popular use in commercial batteries. In this study, Nd3+ ions were substituted in Fe3+ ions coordination to probe the electronic interplay between the 3d and 4f levels and their electronic influence on each other.  The electronic properties of the LFO material with rare earth Nd-substitution were studied according to the general formula; "LiFe1-xNdxO2", where x has values of 0.00, 0.10, and 0.20, respectively. Apart from the transition metals, the lanthanide Nd3+ ion has unoccupied 4f levels that can provide convenient quantum symmetries for the d-levels and electrons to build up a playground for the electronic interplay. The study was carried by the x-ray absorption fine structure (XAFS) spectroscopy calculations. The results showed a possible application of Nd-substitution can yield better cathode properties in Li-ion battery devices.

References

Ozkendir OM. Electronic structure study of Sn-substituted InP semiconductor. Adv J Sci Eng. 2020;1:7-11.

Ozkendir OM, Cengiz E, Mirzaei M, Karahan IH, Özdemir R, Klysubun W. Electronic structure study of the bimetallic Cu1-xZnx alloy thin films. Mater Technol. 2018;33:193-197.

Ozkendir OM. Electronic structure study of Sn-substituted Li2MnO3 cathode material. Mater Today Commun. 2020;24:101241

Abdel-Ghany AE, Mauger A, Groult H, Zaghib K, Julien CM. Structural properties and electrochemistry of ?-LiFeO2. J Power Source. 2012;197:285-291.

Ozkendir OM, Yildirimcan S, Yuzer A, Ocakoglu K. Crystal and electronic structure study of Mn doped wurtzite ZnO nanoparticles. Prog Natur Sci. 2016;26:347-353.

Ozkendir OM. Electronic and crystal structure analysis of the FeCrO3 oxide. J Elec Spect Relat Phenomen. 2013;191:54-59.

Momma K. Izumi F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J Appl Cryst. 2011;44:1272-1276.

Gunaydin S, Alcan V, Mirzaei M, Ozkendir OM. Electronic structure study of Fe substituted RuO2 semiconductor. Lab-in-Silico. 2020;1:7-10.

Harismah K, Ozkendir OM, Mirzaei M. Lithium adsorption at the C20 fullerene-like cage: DFT approach. Adv J Sci Eng. 2020;1:74-79.

Mirzaei M. Science and engineering in silico. Adv J Sci Eng. 2020;1:1-2.

Faramarzi R, Falahati M, Mirzaei M. Interactions of fluorouracil by CNT and BNNT: DFT analyses. Adv J Sci Eng. 2020;1:62-66.

Partovi T, Mirzaei M, Hadipour NL. The C–H•••O hydrogen bonding effects on the 17O electric field gradient and chemical shielding tensors in crystalline 1-methyluracil: A DFT study. Z Naturforsch A. 2006;61:383-388.

Mirzaei M. A computational NMR study of boron phosphide nanotubes. Z Naturforsch A. 2010;65:844.

Ankudinov AL, Ravel B, Rehr JJ, Conradson SD. Relativistic calculations of spin-dependent x-ray-absorption spectra. Phys Rev B. 1997: 56; R1712

Newville M. IFEFFIT: interactive XAFS analysis and FEFF fitting. J Synch Rad. 2001;8:322-324.

Agil H, Akduran N. Structural, electrical and magnetic properties of FeO added GdBaCuO superconductors. Adv J Sci Eng. 2020;1:122-127.

Mirzaei M. The NMR parameters of the SiC-doped BN nanotubes: a DFT study. Physica E. 2010;42:1954-1957.

Mirzaei M, Mirzaei M. A theoretical study of boron-doped aluminum phosphide nanotubes. Comput Theor Chem. 2011;963:294-297.

Mirzaei M, Mirzaei M. The B-doped SiC nanotubes: A computational study. J Mol Struct THEOCHEM. 2010;953:134-138.

Ozkendir OM. Structural and magnetic study of CuxFeCr1?xO2 oxides under high external magnetic fields. J Elec Mater. 2013;42:1055-1062.

Ozkendir OM. Temperature dependent XAFS study of CrFe2O4. Lab-in-Silico. 2020;1:33-37.

Gunaydin S, Ozkendir OM. Synchrotron facilities for advanced scientific oriented research. Adv J Sci Eng. 2020;1:3-6.

Ozkendir OM, Ufuktepe Y. Electronic and structural properties of SnO and SnO~2 thin films studied by X-ray-absorption spectroscopy. J Optoelec Adv Mater. 2007;9:3729-3733.

Ozkendir OM, Yuzer A. Influence of erbium substitution on the crystal and electronic properties of FeBO3 oxide. Vacuum. 2017;141:222-229.

Downloads

Published

2020-12-30

How to Cite

Gunaydin, S., & Ozkendir, O. M. (2020). XAFS Calculations of Nd-Substituted LiFeO2 Material. Lab-in-Silico, 1(2), 56–60. https://doi.org/10.22034/labinsilico20012056

Issue

Vol. 1 No. 2 (2020)

Section

Original Research Article

License

Copyright (c) 2020 Lab-in-Silico

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.